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CAS Num: 007774-47-2

SMILES : O=C(OC(C1)(CCCC)CCCC)C1

CHEM : 2(3H)-Furanone, 5,5-dibutyldihydro-

MOL FOR: C12 H22 O2

MOL WT : 198.31

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 3.51

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 303.96 (Adapted Stein & Brown method)

Melting Pt (deg C): 49.92 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000934 (Modified Grain method)

VP (Pa, 25 deg C) : 0.124 (Modified Grain method)

Subcooled liquid VP: 0.00158 mm Hg (25 deg C, Mod-Grain method)

: 0.211 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 44.73

log Kow used: 3.51 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 10.438 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 9.90E-004 atm-m3/mole (1.00E+002 Pa-m3/mole)

Group Method: 3.08E-004 atm-m3/mole (3.12E+001 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 5.449E-006 atm-m3/mole (5.521E-001 Pa-m3/mole)

VP: 0.000934 mm Hg (source: MPBPVP)

WS: 44.7 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 3.51 (KowWin est)

Log Kaw used: -1.393 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.903

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8602

Biowin2 (Non-Linear Model) : 0.9980

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2857 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1753 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8703

Biowin6 (MITI Non-Linear Model): 0.9390

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2050

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.211 Pa (0.00158 mm Hg)

Log Koa (Koawin est ): 4.903

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.42E-005

Octanol/air (Koa) model: 1.96E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000514

Mackay model : 0.00114

Octanol/air (Koa) model: 1.57E-006

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.4167 E-12 cm3/molecule-sec

Half-Life = 1.136 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.630 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000826 (Junge-Pankow, Mackay avg)

1.57E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 641.5 L/kg (MCI method)

Log Koc: 2.807 (MCI method)

Koc : 632.4 L/kg (Kow method)

Log Koc: 2.801 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.984 (BCF = 96.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1291 days (HL = 0.07428 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.465 (BCF = 29.18)

Log BAF Arnot-Gobas method (upper trophic) = 1.465 (BAF = 29.18)

log Kow used: 3.51 (estimated)

Volatilization from Water:

Henry LC: 0.000308 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4.114 hours

Half-Life from Model Lake : 163 hours (6.79 days)

Removal In Wastewater Treatment:

Total removal: 23.46 percent

Total biodegradation: 0.17 percent

Total sludge adsorption: 12.33 percent

Total to Air: 10.96 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 4.62 27.3 1000

Water 22.6 208 1000

Soil 72.4 416 1000

Sediment 0.395 1.87e+003 0

Persistence Time: 262 hr

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